ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
...
662
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-May-2024	/calcs/01_Delta_ST/03_R2_DBP/01_My/1_6_isomer _GO_S_	Santiago Piera, Raul	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UPBE1PBE	6-311G(D)	-692.3464245; Eh
	2-May-2024	/calcs/01_Delta_ST/03_R2_DBP/01_My/1_6_isomer _GO_T_	Santiago Piera, Raul	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UPBE1PBE	6-311G(D)	-692.3472509; Eh
	2-May-2024	/calcs/01_Delta_ST/03_R2_DBP/01_My/4_9_isomer _GO_S_	Santiago Piera, Raul	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UPBE1PBE	6-311G(D)	-692.3449239; Eh
	2-May-2024	/calcs/01_Delta_ST/03_R2_DBP/01_My/1_6_isomer _SP_S_	Santiago Piera, Raul	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UPBE1PBE	6-311G(D)	-692.3457987; Eh
	2-May-2024	/calcs/01_Delta_ST/03_R2_DBP/01_My/4_9_isomer _SP_T_	Santiago Piera, Raul	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UPBE1PBE	6-311G(D)	-692.3489216; Eh
	2-May-2024	/calcs/01_Delta_ST/01_R2_DPA/03_PDM/n_2 _GO_S_	Santiago Piera, Raul	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UPBE1PBE	6-311G(D)	-5291.2519677; Eh
	2-May-2024	/calcs/01_Delta_ST/01_R2_DPA/02_DPM/n_2 _GO_T_	Santiago Piera, Raul	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UPBE1PBE	6-311G(D)	-1615.6405482; Eh
	2-May-2024	/calcs/01_Delta_ST/01_R2_DPA/02_DPM/n_2 _SP_S_	Santiago Piera, Raul	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UPBE1PBE	6-311G(D)	-1615.6496215; Eh
	2-May-2024	/calcs/01_Delta_ST/01_R2_DPA/02_DPM/n_1 _SP_T_	Santiago Piera, Raul	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UPBE1PBE	6-311G(D)	-1462.17114; Eh
	2-May-2024	/calcs/01_Delta_ST/01_R2_DPA/01_My/n_2 _GO_S_	Santiago Piera, Raul	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UPBE1PBE	6-311G(D)	-692.338024141; Eh

Results 1-10 of 6620 (Search time: 0.002 seconds).